Accuracy

2,3,6-trimethylbenzoic acid   1173 2,3,6-Trimethylbenzoic acid

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  1163 3-Ethylbenzoic acidC9H10O2
  1164 4-Ethylbenzoic acidC9H10O2
  1165 Methyl 4-methylbenzoateC9H10O2
  1166 1,2-NaphthalenediolC10H8O2
  1167 1,3-NaphthalenediolC10H8O2
  1168 1,4-NaphthalenediolC10H8O2
  1169 2,3-NaphthalenediolC10H8O2
  1170 1-Phenyl-1,3-butanedioneC10H10O2
  1171 2,3,4-Trimethylbenzoic acidC10H12O2
  1172 2,3,5-Trimethylbenzoic acidC10H12O2
  1173 2,3,6-Trimethylbenzoic acid C10H12O2
  1174 2,4,5-Trimethylbenzoic acidC10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2
  1176 2-Isopropyl benzoic acidC10H12O2
  1177 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1178 3,4,5-Trimethylbenzoic acidC10H12O2
  1179 3-Isopropyl benzoic acidC10H12O2
  1180 4-Isopropyl benzoic acidC10H12O2
  1181 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1182 Cyclohexyl butanoateC10H18O2
  1183 Ethyl octanoateC10H20O2


ΔHf: -88.7 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
2,3,6-Trimethylbenzoic acid
 H=-88.72 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.40121240 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.40147485 +1  118.9418431 +1    0.0000000 +0     2     1     0
  C     1.39677376 +1  119.4493720 +1    1.4161573 +1     3     2     1
  C     1.39068335 +1  121.1147916 +1   -0.7022337 +1     4     3     2
  C     1.39841059 +1  121.6014721 +1   -1.1772030 +1     1     2     3
  C     1.47248613 +1  118.7553613 +1  179.7902351 +1     1     2     3
  O     1.36216182 +1  111.0845113 +1 -113.9290368 +1     7     1     2
  O     1.20404269 +1  129.0584107 +1   65.7339652 +1     7     1     2
  C     1.49036945 +1  119.0645676 +1  179.3261786 +1     2     1     6
  C     1.48926115 +1  120.8570283 +1 -179.4110559 +1     6     1     2
  C     1.49193456 +1  121.4576509 +1 -178.8851360 +1     3     2     1
  H     1.09020616 +1  119.5628336 +1  179.2397797 +1     4     3     2
  H     1.08761338 +1  119.8755466 +1  179.9443147 +1     5     4     3
  H     0.98804756 +1  113.3915547 +1  179.1715219 +1     8     7     1
  H     1.10091465 +1  111.2621641 +1   66.4684247 +1    10     2     1
  H     1.10511435 +1  111.1748054 +1  -52.7548940 +1    10     2     1
  H     1.09678230 +1  113.6608637 +1 -172.7448673 +1    10     2     1
  H     1.10076160 +1  111.5678484 +1   60.7539502 +1    11     6     1
  H     1.10379052 +1  111.0226350 +1  -58.6382451 +1    11     6     1
  H     1.09787789 +1  112.9116530 +1 -178.6728202 +1    11     6     1
  H     1.09806203 +1  112.6620147 +1  177.4302346 +1    12     3     2
  H     1.10036930 +1  111.4286349 +1   57.5615497 +1    12     3     2
  H     1.10060011 +1  111.3506424 +1  -62.6529777 +1    12     3     2